6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid

C18H22N2O4 — CID 127239982

IUPAC6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
SMILESCc1ccc2[nH]c3c(c2c1)CCN(C(=O)OC(C)(C)C)C3C(=O)O
InChIInChI=1S/C18H22N2O4/c1-10-5-6-13-12(9-10)11-7-8-20(17(23)24-18(2,3)4)15(16(21)22)14(11)19-13/h5-6,9,15,19H,7-8H2,1-4H3,(H,21,22)
InChIKeyNBBRPWFRRBRPQG-UHFFFAOYSA-N
MW330.38 g/mol
LogP3.40
Rot. Bonds1

About 6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid

6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid (PubChem CID 127239982) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
PubChem CID127239982
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
SMILESCc1ccc2[nH]c3c(c2c1)CCN(C(=O)OC(C)(C)C)C3C(=O)O
InChIInChI=1S/C18H22N2O4/c1-10-5-6-13-12(9-10)11-7-8-20(17(23)24-18(2,3)4)15(16(21)22)14(11)19-13/h5-6,9,15,19H,7-8H2,1-4H3,(H,21,22)
InChIKeyNBBRPWFRRBRPQG-UHFFFAOYSA-N
XLogP3.40
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[5-(6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-5-oxopentyl]carbamate;ethane
CID 145281618
tert-butyl 1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 11174482
1,3,4,9-tetrahydropyrido[3,4-b]indole-1,2-dicarboxylic acid
CID 90810083
6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-1-carboxylic acid
CID 17389654
phenyl 1-[4-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]phenyl]-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 90896911
tert-butyl 1-butan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 85409758
tert-butyl N-methyl-N-[[4-(6-methyl-1-propan-2-yl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbonyl)cyclohexyl]methyl]carbamate;4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]cyclohexane-1-carboxylic acid;6-methyl-1-propan-2-yl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 158604961
tert-butyl 3,4-dihydroxypiperidine-1-carboxylate;3-chloro-6-methyl-9H-carbazole;ethane
CID 145273604
6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 57367955
6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 45480282
2-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 83756423
7-methyl-1,2,3,4-tetrahydrocyclopenta[b]indol-3-ol
CID 2849427

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid?
The IUPAC name of 6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid (CID 127239982) is 6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid.
What is the SMILES notation for 6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid?
The canonical SMILES for 6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid is Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)OC(C)(C)C)C3C(=O)O.
What is the InChIKey of 6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid?
The InChIKey is NBBRPWFRRBRPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-10-5-6-13-12(9-10)11-7-8-20(17(23)24-18(2,3)4)15(16(21)22)14(11)19-13/h5-6,9,15,19H,7-8H2,1-4H3,(H,21,22).
What are the key properties of 6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid?
6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid has a molecular weight of 330.38 g/mol, XLogP of 3.40, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid is sourced from PubChem (CID 127239982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).